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protocols::ligand_docking::ResidueTorsionRestraints Class Reference

Manages harmonic restraints on torsions, so they can be turned off for packing. More...

#include <ResidueTorsionRestraints.hh>

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Public Member Functions

 ResidueTorsionRestraints (core::pose::Pose &pose, core::Size resid, core::Real stddev_degrees)
 Establishes initial constraints set – constraints start off enabled. More...
 
 ~ResidueTorsionRestraints () override=default
 
void enable (core::pose::Pose &pose)
 Constrain residue torsions for specified pose. More...
 
void disable (core::pose::Pose &pose)
 Remove residue torsions constraints added by this object (if any). More...
 
bool operator== (const ResidueTorsionRestraints &other)
 

Private Member Functions

void setup_constraints (core::pose::Pose &pose)
 Shared logic for creating torsional constraints. More...
 
core::scoring::constraints::ConstraintSetOP without_my_constraints (core::scoring::constraints::ConstraintSetCOP old_constraints, utility::vector1< core::scoring::constraints::ConstraintCOP > &removed_constraints)
 Shared logic; returns old_constraints without my_constraints_. More...
 

Private Attributes

core::Size resid_
 
core::Real stddev_degrees_
 
std::set< std::string > my_constraints_
 
utility::vector1< core::Realold_chi_
 
utility::vector1< core::scoring::constraints::ConstraintCOPold_constraints_
 

Detailed Description

Manages harmonic restraints on torsions, so they can be turned off for packing.

Restraints are created when object is created, so they start off enabled. I had to change from a PoseOP in the constructor to Pose references in enable/disable because Movers only get Pose references, not PoseOPs. Do not try to use one of these with multiple different poses, or surely the C++ gods will smite thee.

Constructor & Destructor Documentation

◆ ResidueTorsionRestraints()

protocols::ligand_docking::ResidueTorsionRestraints::ResidueTorsionRestraints ( core::pose::Pose pose,
core::Size  resid,
core::Real  stddev_degrees 
)

Establishes initial constraints set – constraints start off enabled.

References enable().

◆ ~ResidueTorsionRestraints()

protocols::ligand_docking::ResidueTorsionRestraints::~ResidueTorsionRestraints ( )
overridedefault

Member Function Documentation

◆ disable()

void protocols::ligand_docking::ResidueTorsionRestraints::disable ( core::pose::Pose pose)

◆ enable()

void protocols::ligand_docking::ResidueTorsionRestraints::enable ( core::pose::Pose pose)

◆ operator==()

bool protocols::ligand_docking::ResidueTorsionRestraints::operator== ( const ResidueTorsionRestraints other)

References resid_.

◆ setup_constraints()

void protocols::ligand_docking::ResidueTorsionRestraints::setup_constraints ( core::pose::Pose pose)
private

◆ without_my_constraints()

core::scoring::constraints::ConstraintSetOP protocols::ligand_docking::ResidueTorsionRestraints::without_my_constraints ( core::scoring::constraints::ConstraintSetCOP  old_constraints,
utility::vector1< core::scoring::constraints::ConstraintCOP > &  removed_constraints 
)
private

Shared logic; returns old_constraints without my_constraints_.

References my_constraints_, and protocols::ligand_docking::TR().

Referenced by disable(), and setup_constraints().

Member Data Documentation

◆ my_constraints_

std::set< std::string > protocols::ligand_docking::ResidueTorsionRestraints::my_constraints_
private

Constraints that were created and added by this object. We compare by to_string() names rather than object identity because copying a Pose creates a deep copy of its constraints.

Referenced by setup_constraints(), and without_my_constraints().

◆ old_chi_

utility::vector1< core::Real > protocols::ligand_docking::ResidueTorsionRestraints::old_chi_
private

Referenced by disable(), and enable().

◆ old_constraints_

utility::vector1< core::scoring::constraints::ConstraintCOP > protocols::ligand_docking::ResidueTorsionRestraints::old_constraints_
private

Referenced by disable(), and enable().

◆ resid_

core::Size protocols::ligand_docking::ResidueTorsionRestraints::resid_
private

◆ stddev_degrees_

core::Real protocols::ligand_docking::ResidueTorsionRestraints::stddev_degrees_
private

Referenced by setup_constraints().


The documentation for this class was generated from the following files: